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CAS 2515-29-9 AKOS BBS-00005400 molecular structure lightbox
CAS RN: 2515-29-9

AKOS BBS-00005400

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Batchno.20260214 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2515-29-9
  • Purity/Analytical Methods: >99.0%
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2515-29-9 / 6-chloro-2-N,4-N-bis(2-methylphenyl)-1,3,5-triazine-2,4-diamine

Standard CAS: 2515-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2515-29-9
Multi CAS
No
Molecular Formula
C17H16ClN5
Molecular Weight
325.800000
Exact Mass
325.109423
SMILES
CC1=CC=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC=CC=C3C
InChI
InChI=1S/C17H16ClN5/c1-11-7-3-5-9-13(11)19-16-21-15(18)22-17(23-16)20-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,19,20,21,22,23)
InChIKey
OUERFDZIKTYURG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.76
TPSA
62.73

LogP / Solubility

WLOGP
4.63
MLOGP
4.09
XLogP3
5.4
Consensus LogP
4.71
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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